(3aR,6aR)-2-methanesulfonyl-5-[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 421040
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1nc2c([nH]1)cc(cc2)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C17H22N4O4S/c1-11-3-4-13-14(5-11)19-15(18-13)8-20-6-12-7-21(26(2,24)25)10-17(12,9-20)16(22)23/h3-5,12H,6-10H2,1-2H3,(H,18,19)(H,22,23)/t12-,17-/m1/s1
• InChIKey: MOHRCXNJLYXXAB-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methanesulfonyl-5-[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-methanesulfonyl-5-[(5-methyl-3H-1,3-benzodiazol-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(6-methyl-1H-benzimidazol-2-yl)methyl]-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7996194
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.896961
• LogD (pH = 7.4): -3.173675
• Log P: -2.9000182
• 摩尔折射率: 95.4212 cm^3
• 极化性: 38.90193 Å^3
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.71
• LOG S: -5.49
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 3